1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H74N8O7S — CID 172875560

About 1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 172875560) has the molecular formula C56H74N8O7S and a molecular weight of 1003.32 g/mol. Its IUPAC name is 1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 172875560
• Molecular Formula: C56H74N8O7S
• Molecular Weight: 1003.32 g/mol
• Exact Mass: 1002.54
• IUPAC Name: 1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc2c(Nc3ccccc3)ncnc2cc1OCC1CCN(C(=O)CCCCCCCCCCCC(=O)NC(C(=O)N2CC(O)CC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C56H74N8O7S/c1-38-51(72-37-60-38)41-24-22-39(23-25-41)33-57-54(68)46-30-43(65)34-64(46)55(69)52(56(2,3)4)62-49(66)20-16-11-9-7-6-8-10-12-17-21-50(67)63-28-26-40(27-29-63)35-71-48-32-45-44(31-47(48)70-5)53(59-36-58-45)61-42-18-14-13-15-19-42/h13-15,18-19,22-25,31-32,36-37,40,43,46,52,65H,6-12,16-17,20-21,26-30,33-35H2,1-5H3,(H,57,68)(H,62,66)(H,58,59,61)
• InChIKey: MMPNZJCRKQTTJP-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 188.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.32
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 172875560) is 1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc2c(Nc3ccccc3)ncnc2cc1OCC1CCN(C(=O)CCCCCCCCCCCC(=O)NC(C(=O)N2CC(O)CC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

What is the InChIKey of 1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MMPNZJCRKQTTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74N8O7S/c1-38-51(72-37-60-38)41-24-22-39(23-25-41)33-57-54(68)46-30-43(65)34-64(46)55(69)52(56(2,3)4)62-49(66)20-16-11-9-7-6-8-10-12-17-21-50(67)63-28-26-40(27-29-63)35-71-48-32-45-44(31-47(48)70-5)53(59-36-58-45)61-42-18-14-13-15-19-42/h13-15,18-19,22-25,31-32,36-37,40,43,46,52,65H,6-12,16-17,20-21,26-30,33-35H2,1-5H3,(H,57,68)(H,62,66)(H,58,59,61).

What are the key properties of 1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1003.32 g/mol, XLogP of 9.53, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172875560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).